Acta Cryst. (2009). E65, o699-o700  [ doi:10.1107/S160053680900765X ]

1-(1H-Benzimidazol-1-ylmethyl)-3-[2-(diisopropylamino)ethyl]-1H-benzimidazolium bromide 0.25-hydrate

H. Arslan, D. VanDerveer, S. Demir, I. Özdemir and B. Çetinkaya

Abstract: The title N-heterocyclic carbene derivative, C₂₃H₃₀N₅⁺·Br^-·0.25H₂O, was synthesized using microwave heating and was characterized by ¹H and ¹³C NMR spectroscopy and a single-crystal X-ray diffraction study. The structure of the title compound are stabilized by a network of intra- and intermolecular C-HBr hydrogen-bonding interactions. The crystal structure is further stabilized by - stacking interactions between benzene and imidazole fragment rings of parallel benzo[d]imidazole rings, with a separation of 3.486 (3) Å between the centroids of the benzene and imidazole rings. There is also an intermolecular C-H interaction in the crystal structure. The C-N bond lengths for the central benzimidazole ring are shorter than the average single C-N bond, thus showing varying degrees of double-bond character and indicating partial electron delocalization within the C-N-C-N-C fragment. The isopropyl group is disordered over two sites with occupancies of 0.792 (10) and 0.208 (10).

Online 6 March 2009

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